Information card for entry 4517498

Structure parameters

• Formula: C8 H17 N3 O3 S
• Calculated formula: C8 H17 N3 O3 S
• SMILES: S(=O)(=O)([O-])C.[NH+]1=C2N(CCC1)CCCN2
• Title of publication: Synthesis of Functionalized Cyclic Carbonates through Commodity Polymer Upcycling
• Authors of publication: Jehanno, Coralie; Demarteau, Jeremy; Mantione, Daniele; Arno, Maria C.; Ruipérez, Fernando; Hedrick, James L.; Dove, Andrew P.; Sardon, Haritz
• Journal of publication: ACS Macro Letters
• Year of publication: 2020
• Pages of publication: 443 - 447
• a: 7.83127 ± 0.0001 Å
• b: 16.36158 ± 0.00017 Å
• c: 8.81821 ± 0.00011 Å
• α: 90°
• β: 104.574 ± 0.0013°
• γ: 90°
• Cell volume: 1093.54 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No